3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propanoic acid

C11H18N2O2 — CID 23005988

IUPAC3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propanoic acid
SMILESCc1nn(C(C)C)c(C)c1CCC(=O)O
InChIInChI=1S/C11H18N2O2/c1-7(2)13-9(4)10(8(3)12-13)5-6-11(14)15/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyCGEAASFNNZVYCY-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.10
Rot. Bonds4

About 3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propanoic acid

3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propanoic acid (PubChem CID 23005988) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propanoic acid
PubChem CID23005988
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propanoic acid
SMILESCc1nn(C(C)C)c(C)c1CCC(=O)O
InChIInChI=1S/C11H18N2O2/c1-7(2)13-9(4)10(8(3)12-13)5-6-11(14)15/h7H,5-6H2,1-4H3,(H,14,15)
InChIKeyCGEAASFNNZVYCY-UHFFFAOYSA-N
XLogP2.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propanoic acid?
The IUPAC name of 3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propanoic acid (CID 23005988) is 3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propanoic acid is Cc1nn(C(C)C)c(C)c1CCC(=O)O.
What is the InChIKey of 3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propanoic acid?
The InChIKey is CGEAASFNNZVYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-7(2)13-9(4)10(8(3)12-13)5-6-11(14)15/h7H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propanoic acid?
3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propanoic acid has a molecular weight of 210.28 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 23005988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).